Materials Data on BMo2C by Materials Project

Abstract

Mo2BC crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Mo+3.50+ sites. In the first Mo+3.50+ site, Mo+3.50+ is bonded to one B3- and five equivalent C4- atoms to form a mixture of distorted edge and corner-sharing MoBC5 square pyramids. The Mo–B bond length is 2.76 Å. There are one shorter (2.16 Å) and four longer (2.19 Å) Mo–C bond lengths. In the second Mo+3.50+ site, Mo+3.50+ is bonded in a 1-coordinate geometry to six equivalent B3- and one C4- atom. There are four shorter (2.32 Å) and two longer (2.34 Å) Mo–B bond lengths. The Mo–C bond length is 2.09 Å. B3- is bonded in a 9-coordinate geometry to seven Mo+3.50+ and two equivalent B3- atoms. Both B–B bond lengths are 1.82 Å. C4- is bonded to six Mo+3.50+ atoms to form a mixture of edge and corner-sharing CMo6 octahedra. The corner-sharing octahedral tilt angles are 5°.